N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C17H24IN5O2S — CID 111523965

IUPACN-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)NCc1ncc(C)s1.I
InChIInChI=1S/C17H23N5O2S.HI/c1-11-8-19-16(25-11)10-21-17(18-3)20-9-13-5-6-15(24-4)14(7-13)22-12(2)23;/h5-8H,9-10H2,1-4H3,(H,22,23)(H2,18,20,21);1H
InChIKeySTKXUMCANRSKKN-UHFFFAOYSA-N
MW489.38 g/mol
LogP2.90
Rot. Bonds6

About N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111523965) has the molecular formula C17H24IN5O2S and a molecular weight of 489.38 g/mol. Its IUPAC name is N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111523965
Molecular FormulaC17H24IN5O2S
Molecular Weight489.38 g/mol
Exact Mass489.07
IUPAC NameN-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)NCc1ncc(C)s1.I
InChIInChI=1S/C17H23N5O2S.HI/c1-11-8-19-16(25-11)10-21-17(18-3)20-9-13-5-6-15(24-4)14(7-13)22-12(2)23;/h5-8H,9-10H2,1-4H3,(H,22,23)(H2,18,20,21);1H
InChIKeySTKXUMCANRSKKN-UHFFFAOYSA-N
XLogP2.90
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111523967
N-[5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111231056
N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111420649
N-[5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111228840
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111517939
N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111255548
N-[2-methoxy-5-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111203231
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523609
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524887
ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate
CID 111522444
N-[2-methoxy-5-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
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N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111523965) is N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)NCc1ncc(C)s1.I.
What is the InChIKey of N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is STKXUMCANRSKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S.HI/c1-11-8-19-16(25-11)10-21-17(18-3)20-9-13-5-6-15(24-4)14(7-13)22-12(2)23;/h5-8H,9-10H2,1-4H3,(H,22,23)(H2,18,20,21);1H.
What are the key properties of N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 489.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111523965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).